Structure database (LMSD)

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LM IDLMPR0106180016
Common NamePomolic acid
Systematic Name3β,19-Dihydroxy-5α-urs-12-en-28-oic acid
Synonyms-
Exact Mass
472.3553 (neutral)    Calculate m/z:
FormulaC30H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID70065064
HMDB IDHMDB35106
InChIKeyZZTYPLSBNNGEIS-RKUPTNFASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22?,23-,26+,27-,28-,29-,30+/m1/s1
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SMILES
[C@]12([H])C(C)(C)C(O)CC[C@]1(C)[C@@]1([H])CC=C3[C@@](C)(CC[C@@]4(C(O)=O)CC[C@@H](C)[C@]([C@@]34[H])(O)C)[C@]1(C)CC2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
495.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.78Molar
Refractivity
135.10